1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

C27H28ClNO4 — CID 4022993

IUPAC1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccccc1OCc1ccccc1)N1CCCCC1C(=O)O
InChIInChI=1S/C27H28ClNO4/c1-32-24-15-14-20(28)17-22(24)26(29-16-8-7-12-23(29)27(30)31)21-11-5-6-13-25(21)33-18-19-9-3-2-4-10-19/h2-6,9-11,13-15,17,23,26H,7-8,12,16,18H2,1H3,(H,30,31)
InChIKeyFESADQOVHZIBDO-UHFFFAOYSA-N
MW465.98 g/mol
LogP5.96
Rot. Bonds8

About 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4022993) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4022993
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccccc1OCc1ccccc1)N1CCCCC1C(=O)O
InChIInChI=1S/C27H28ClNO4/c1-32-24-15-14-20(28)17-22(24)26(29-16-8-7-12-23(29)27(30)31)21-11-5-6-13-25(21)33-18-19-9-3-2-4-10-19/h2-6,9-11,13-15,17,23,26H,7-8,12,16,18H2,1H3,(H,30,31)
InChIKeyFESADQOVHZIBDO-UHFFFAOYSA-N
XLogP5.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4039276
1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4038011
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4289855
1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid
CID 4002320
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(5-chloro-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5129881
1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3659958
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4022993) is 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(Cl)cc1C(c1ccccc1OCc1ccccc1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is FESADQOVHZIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-32-24-15-14-20(28)17-22(24)26(29-16-8-7-12-23(29)27(30)31)21-11-5-6-13-25(21)33-18-19-9-3-2-4-10-19/h2-6,9-11,13-15,17,23,26H,7-8,12,16,18H2,1H3,(H,30,31).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 465.98 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4022993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).